[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C22H22ClF3N4O3 — CID 1367001

IUPAC[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H22ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyMVVYZGNJKNTNBH-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.96
Rot. Bonds4

About [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 1367001) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID1367001
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H22ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyMVVYZGNJKNTNBH-UHFFFAOYSA-N
XLogP4.96
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1113874
3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113891
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
N-(1,3-benzodioxol-5-yl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002815
N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124920
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441722
ethyl 1-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylate
CID 6615965
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 15995084
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 1367001) is [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)c(Cl)c3n2)cc1OC.
What is the InChIKey of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MVVYZGNJKNTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c1-12-6-8-29(9-7-12)21(31)19-18(23)20-27-14(11-17(22(24,25)26)30(20)28-19)13-4-5-15(32-2)16(10-13)33-3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 482.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 1367001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).